ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Prismatic slip in Magnesium

M. A. Stricker, W. A. Curtin.

Journal of Physical Chemistry C, 124, 27230-27240, (2020)

Magnesium is the lowest-density structural metal but has low ductility that limits applications. The low ductility is related to the hexagonally close-packed crystal structure where activation of nonbasal slip is required for general plasticity. Here, our recent neural network potential (NNP) for Mg, trained using Kohn–Sham density functional theory (DFT), is used to examine slip of ⟨a⟩ dislocations on the prismatic plane. The generalized stacking fault surface energies (GSFEs) for basal and prismatic slip are computed and agree better with Kohn–Sham density functional theory (KS-DFT) than orbital-free density functional theory (OF-DFT) and modified embedded atom method (MEAM), which predict spurious minima. Consistent with the generalized stacking fault energy (GSFE), direct simulations of the prismatic ⟨a⟩ screw dislocation show it is unstable to dissociate into the ⟨a⟩ basal screw dislocation; this is mostly consistent with OF-DFT while MEAM predicts stability. Prismatic slip is thus achieved by a double-cross-slip process of the stable basal dislocations driven by a resolved shear stress on the orthogonal prismatic plane; this is consistent with the process deduced from experiments. The Nudged Elastic Band method is used with the NNP to examine the atomistic path and the stress-dependent enthalpy barrier for this mechanism; this requires many tens of thousands of atoms. The basal-prismatic cross-slip occurs in increments of c/2 via basal constriction, cross-slip on the prism plane, cross-slip back onto the basal plane, and lateral motion of the created jogs to extend the new basal dislocation. Comparisons with experimental deductions show some agreement and some notable disagreement. Resolution of the differences points toward further large-scale studies that require the accuracy and efficiency of KS-DFT-trained NNP, an approach that is also naturally extendable to the important domain of Mg alloys.

Keyword(s): stress; chemical structure; defects in solids; energy; dissociation
Cite as: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c09665
DOI: 10.1021/acs.jpcc.0c09665
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